[email protected]
CAS 22296-59-9 1,4-Dihydroxy-2-(hydroxymethyl)-9,10-anthraquinone molecular structure lightbox
CAS RN: 22296-59-9

1,4-Dihydroxy-2-(hydroxymethyl)-9,10-anthraquinone

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS22296-59-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

22296-59-9 / 1,4-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione

Standard CAS: 22296-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22296-59-9
Multi CAS
No
Molecular Formula
C15H10O5
Molecular Weight
270.240000
Exact Mass
270.052823
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)O)CO)O
InChI
InChI=1S/C15H10O5/c16-6-7-5-10(17)11-12(13(7)18)15(20)9-4-2-1-3-8(9)14(11)19/h1-5,16-18H,6H2
InChIKey
KNWUNQIVFSTASV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
69
TPSA
94.83

LogP / Solubility

WLOGP
1.37
MLOGP
1.21
XLogP3
2.4
Consensus LogP
1.66
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us